3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid

C22H28O14 — CID 85142470

IUPAC3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c2c(c1O)C1OC(CO)C(O)C(O)C1O2
InChIInChI=1S/C22H28O14/c1-5(2-8(25)26)9-14(29)10(20-18(33)16(31)12(27)6(3-23)34-20)19-11(15(9)30)21-22(36-19)17(32)13(28)7(4-24)35-21/h2,6-7,12-13,16-18,20-24,27-33H,3-4H2,1H3,(H,25,26)
InChIKeyUOMHRBZAKXQMCC-UHFFFAOYSA-N
MW516.45 g/mol
LogP-2.98
Rot. Bonds5

About 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid

3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid (PubChem CID 85142470) has the molecular formula C22H28O14 and a molecular weight of 516.45 g/mol. Its IUPAC name is 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid
PubChem CID85142470
Molecular FormulaC22H28O14
Molecular Weight516.45 g/mol
Exact Mass516.15
IUPAC Name3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c2c(c1O)C1OC(CO)C(O)C(O)C1O2
InChIInChI=1S/C22H28O14/c1-5(2-8(25)26)9-14(29)10(20-18(33)16(31)12(27)6(3-23)34-20)19-11(15(9)30)21-22(36-19)17(32)13(28)7(4-24)35-21/h2,6-7,12-13,16-18,20-24,27-33H,3-4H2,1H3,(H,25,26)
InChIKeyUOMHRBZAKXQMCC-UHFFFAOYSA-N
XLogP-2.98
TPSA247.06 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 5-2.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid?
The IUPAC name of 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid (CID 85142470) is 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid.
What is the SMILES notation for 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid?
The canonical SMILES for 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid is CC(=CC(=O)O)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c2c(c1O)C1OC(CO)C(O)C(O)C1O2.
What is the InChIKey of 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid?
The InChIKey is UOMHRBZAKXQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O14/c1-5(2-8(25)26)9-14(29)10(20-18(33)16(31)12(27)6(3-23)34-20)19-11(15(9)30)21-22(36-19)17(32)13(28)7(4-24)35-21/h2,6-7,12-13,16-18,20-24,27-33H,3-4H2,1H3,(H,25,26).
What are the key properties of 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid?
3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid has a molecular weight of 516.45 g/mol, XLogP of -2.98, 5 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid is sourced from PubChem (CID 85142470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).